Showing NP-Card for Coriariin A (NP0051669)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-27 22:56:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-27 22:56:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0051669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Coriariin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Coriariin A is found in Coriaria japonica . Based on a literature review very few articles have been published on (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0051669 (Coriariin A)Mrv1652304282200562D 134147 0 0 1 0 999 V2000 -3.1509 5.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2683 4.2664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9689 3.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8539 4.0631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7365 4.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 5.3896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9064 6.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 6.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 7.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 8.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 7.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 8.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 9.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 9.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 8.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 7.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 8.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 7.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 7.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 6.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 6.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 5.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2725 5.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 5.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 6.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 8.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 8.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 8.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 9.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 10.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 3.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 3.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 3.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 2.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 1.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -0.2233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1439 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4954 -1.5499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2705 -1.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3879 -0.4267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2606 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 0.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -2.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -3.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -2.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -2.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -2.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -2.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -3.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -3.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -4.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -3.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -4.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -5.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -5.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 -0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -3.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 3.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 3.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 2.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 3.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -0.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 4.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 2.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 3.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 5.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8149 3.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 25 1 6 0 0 0 20 26 1 0 0 0 0 19 27 1 0 0 0 0 18 28 1 0 0 0 0 15 29 1 0 0 0 0 14 30 1 0 0 0 0 13 31 1 0 0 0 0 4 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 53 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 63 68 1 0 0 0 0 67 69 1 0 0 0 0 66 70 1 0 0 0 0 65 71 1 0 0 0 0 64 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 56 80 1 1 0 0 0 75 81 1 0 0 0 0 74 82 1 0 0 0 0 73 83 1 0 0 0 0 55 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 87 92 1 0 0 0 0 91 93 1 0 0 0 0 90 94 1 0 0 0 0 89 95 1 0 0 0 0 54 96 1 1 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 99104 1 0 0 0 0 103105 1 0 0 0 0 102106 1 0 0 0 0 101107 1 0 0 0 0 47108 1 0 0 0 0 46109 1 0 0 0 0 45110 1 0 0 0 0 3111 1 6 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 114119 1 0 0 0 0 118120 1 0 0 0 0 117121 1 0 0 0 0 116122 1 0 0 0 0 2123 1 1 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 124126 1 0 0 0 0 126127 2 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 126131 1 0 0 0 0 130132 1 0 0 0 0 129133 1 0 0 0 0 128134 1 0 0 0 0 M END 3D MOL for NP0051669 (Coriariin A)RDKit 3D 192205 0 0 0 0 0 0 0 0999 V2000 2.7791 -0.3718 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 0.3167 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 0.6322 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 0.1731 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0614 1.3278 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 2.1681 0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6670 3.4864 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 3.8350 1.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1566 3.3755 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 4.0106 2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0471 2.3161 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2776 1.3260 2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 0.2157 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2393 -0.7356 2.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6430 0.0409 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4397 -1.0503 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4310 1.0114 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0226 0.8421 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6464 2.1532 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6913 3.1645 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 3.8104 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 4.7890 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 5.1332 -3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3710 6.1074 -4.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2375 4.4505 -2.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5391 4.8298 -2.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0417 3.4818 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1518 2.8877 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2140 3.4912 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 4.5438 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 2.3357 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 1.5282 -0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2560 0.1782 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7823 -0.6617 -1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7897 -1.5551 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1075 -1.4856 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 -2.5165 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3776 -2.7182 -3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0634 -3.7308 -3.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 -3.9021 -5.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 -4.5637 -3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5989 -5.5831 -3.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0608 -4.4076 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 -5.2906 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3786 -3.4085 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -0.6627 0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7194 -1.7535 0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -3.0516 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -3.3531 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -4.1280 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -4.1197 2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1043 -5.0632 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 -4.9893 3.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3989 -6.3192 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -7.4001 3.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 -6.3418 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 -7.5921 2.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -5.3795 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 0.7841 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 1.4039 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 1.9011 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 2.5288 -2.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 1.7163 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 2.2077 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 1.1049 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 0.9811 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 0.4416 2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.5677 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -0.9734 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 -1.8865 2.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 -0.4819 0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -0.8293 0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2851 -1.8054 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -1.6840 -2.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6205 -3.0798 -2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5600 -3.4441 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2866 -4.6373 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 -5.6030 -0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6490 -4.8588 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7840 -5.9359 -2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9308 -6.4453 -3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0070 -7.5272 -4.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1288 -5.7189 -2.8215 C 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -0.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 4.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 2.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 3.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 5.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8149 3.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 25 1 6 0 0 0 20 26 1 0 0 0 0 19 27 1 0 0 0 0 18 28 1 0 0 0 0 15 29 1 0 0 0 0 14 30 1 0 0 0 0 13 31 1 0 0 0 0 4 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 53 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 63 68 1 0 0 0 0 67 69 1 0 0 0 0 66 70 1 0 0 0 0 65 71 1 0 0 0 0 64 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 56 80 1 1 0 0 0 75 81 1 0 0 0 0 74 82 1 0 0 0 0 73 83 1 0 0 0 0 55 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 87 92 1 0 0 0 0 91 93 1 0 0 0 0 90 94 1 0 0 0 0 89 95 1 0 0 0 0 54 96 1 1 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 99104 1 0 0 0 0 103105 1 0 0 0 0 102106 1 0 0 0 0 101107 1 0 0 0 0 47108 1 0 0 0 0 46109 1 0 0 0 0 45110 1 0 0 0 0 3111 1 6 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 114119 1 0 0 0 0 118120 1 0 0 0 0 117121 1 0 0 0 0 116122 1 0 0 0 0 2123 1 1 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 124126 1 0 0 0 0 126127 2 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 126131 1 0 0 0 0 130132 1 0 0 0 0 129133 1 0 0 0 0 128134 1 0 0 0 0 M END > <DATABASE_ID> NP0051669 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@H](OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]3O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68-,69+,70+,81-,82-/m0/s1 > <INCHI_KEY> BGZMXYWCTRIUII-VWURGWRRSA-N > <FORMULA> C82H58O52 > <MOLECULAR_WEIGHT> 1875.314 > <EXACT_MASS> 1874.189412108 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 192 > <JCHEM_AVERAGE_POLARIZABILITY> 167.3303179917656 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 29 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.30 > <JCHEM_LOGP> 8.359526181333333 > <ALOGPS_LOGS> -3.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.272355179701483 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.569250104840797 > <JCHEM_PKA_STRONGEST_BASIC> -5.911114757563021 > <JCHEM_POLAR_SURFACE_AREA> 877.3600000000006 > <JCHEM_REFRACTIVITY> 425.8520999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0051669 (Coriariin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -5.882 9.488 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.101 7.964 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.542 6.965 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.461 7.584 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.241 9.109 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.452 10.061 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.559 11.315 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.485 12.853 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.255 14.187 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.193 15.302 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.624 14.893 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.984 16.294 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.878 17.548 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.411 17.402 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.050 16.001 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.157 14.746 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.368 13.794 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.376 14.958 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.888 14.667 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.392 13.211 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.384 12.048 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.871 12.339 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.508 10.842 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.842 10.072 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -7.394 9.780 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -12.904 12.920 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -11.897 15.831 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -8.873 16.414 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -9.584 15.854 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -8.304 18.656 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.238 18.949 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.203 5.981 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.818 5.155 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.852 3.884 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.259 4.156 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.423 4.456 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.902 6.586 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.169 7.251 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.390 6.253 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.171 4.728 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.820 7.205 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -2.250 6.632 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -2.469 5.108 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.899 4.536 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.109 5.488 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.539 4.915 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.758 3.391 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.548 2.439 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.118 3.011 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.908 2.059 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.478 2.632 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -3.127 0.535 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.916 -0.417 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.135 -1.941 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.925 -2.893 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.505 -2.321 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.724 -0.796 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.487 0.156 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 1.733 0.367 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 3.210 0.801 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 4.688 0.367 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 5.520 1.663 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 5.696 -0.796 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.915 -2.321 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.345 -2.893 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 8.556 -1.941 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 8.336 -0.417 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.907 0.156 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 9.547 0.535 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 9.985 -2.514 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 7.564 -4.417 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.276 -3.722 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.644 -4.427 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 6.718 -5.966 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.422 -6.798 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.053 -6.092 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 3.980 -4.554 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.440 -4.554 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 2.006 -6.032 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 1.145 -3.722 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 5.495 -8.336 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 8.087 -6.671 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 8.080 -4.986 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -1.144 -4.417 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.574 -4.990 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.784 -4.038 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.793 -6.514 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.582 -7.466 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.801 -8.990 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.231 -9.563 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.442 -8.611 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.223 -7.087 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -5.871 -9.183 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -3.450 -11.087 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -0.591 -9.942 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -3.565 -2.514 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -4.776 -1.562 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.556 -0.037 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -6.205 -2.134 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.424 -3.658 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -7.854 -4.231 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -9.065 -3.279 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -8.845 -1.754 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.416 -1.182 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 -10.056 -0.802 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -10.494 -3.851 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -8.073 -5.755 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -8.188 2.819 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -7.750 5.867 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.890 7.012 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -5.900 5.468 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -7.360 4.811 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -8.494 6.087 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -7.734 3.531 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -6.616 2.472 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -6.974 0.974 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -8.450 0.535 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -9.568 1.594 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.210 3.092 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -11.044 1.155 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -8.808 -0.963 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -5.855 -0.085 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -7.641 7.985 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -8.428 6.661 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -7.676 5.318 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -9.968 6.682 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -10.756 5.359 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -12.296 5.379 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -13.048 6.723 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -12.260 8.047 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -10.720 8.026 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -13.012 9.390 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -14.588 6.744 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 -13.084 4.056 0.000 0.00 0.00 O+0 CONECT 1 2 6 25 CONECT 2 1 3 123 CONECT 3 2 4 111 CONECT 4 3 5 32 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 CONECT 12 11 13 CONECT 13 12 14 31 CONECT 14 13 15 30 CONECT 15 14 16 29 CONECT 16 15 11 17 CONECT 17 16 18 22 CONECT 18 17 19 28 CONECT 19 18 20 27 CONECT 20 19 21 26 CONECT 21 20 22 CONECT 22 21 17 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 1 CONECT 26 20 CONECT 27 19 CONECT 28 18 CONECT 29 15 CONECT 30 14 CONECT 31 13 CONECT 32 4 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 CONECT 36 35 37 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 CONECT 42 38 CONECT 43 37 44 CONECT 44 43 45 49 CONECT 45 44 46 110 CONECT 46 45 47 109 CONECT 47 46 48 108 CONECT 48 47 49 CONECT 49 48 44 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 58 CONECT 54 53 55 96 CONECT 55 54 56 84 CONECT 56 55 57 80 CONECT 57 56 58 59 CONECT 58 57 53 CONECT 59 57 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 CONECT 64 63 65 72 CONECT 65 64 66 71 CONECT 66 65 67 70 CONECT 67 66 68 69 CONECT 68 67 63 CONECT 69 67 CONECT 70 66 CONECT 71 65 CONECT 72 64 73 77 CONECT 73 72 74 83 CONECT 74 73 75 82 CONECT 75 74 76 81 CONECT 76 75 77 CONECT 77 76 72 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 56 CONECT 81 75 CONECT 82 74 CONECT 83 73 CONECT 84 55 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 CONECT 89 88 90 95 CONECT 90 89 91 94 CONECT 91 90 92 93 CONECT 92 91 87 CONECT 93 91 CONECT 94 90 CONECT 95 89 CONECT 96 54 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 104 CONECT 100 99 101 CONECT 101 100 102 107 CONECT 102 101 103 106 CONECT 103 102 104 105 CONECT 104 103 99 CONECT 105 103 CONECT 106 102 CONECT 107 101 CONECT 108 47 CONECT 109 46 CONECT 110 45 CONECT 111 3 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 119 CONECT 115 114 116 CONECT 116 115 117 122 CONECT 117 116 118 121 CONECT 118 117 119 120 CONECT 119 118 114 CONECT 120 118 CONECT 121 117 CONECT 122 116 CONECT 123 2 124 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 131 CONECT 127 126 128 CONECT 128 127 129 134 CONECT 129 128 130 133 CONECT 130 129 131 132 CONECT 131 130 126 CONECT 132 130 CONECT 133 129 CONECT 134 128 MASTER 0 0 0 0 0 0 0 0 134 0 294 0 END SMILES for NP0051669 (Coriariin A)OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@H](OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]3O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0051669 (Coriariin A)InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68-,69+,70+,81-,82-/m0/s1 3D Structure for NP0051669 (Coriariin A) | 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Synonyms |
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Chemical Formula | C82H58O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1875.3140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1874.18941 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 2-[5-({[(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@H](OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]3O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68-,69+,70+,81-,82-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BGZMXYWCTRIUII-VWURGWRRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 162975117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |